1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyridine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid

C33H32FN3O4 — CID 155288153

About 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyridine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyridine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 155288153) has the molecular formula C33H32FN3O4 and a molecular weight of 553.63 g/mol. Its IUPAC name is 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyridine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyridine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 155288153
• Molecular Formula: C33H32FN3O4
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.24
• IUPAC Name: 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyridine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
• SMILES: COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C)cn4)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1
• InChI: InChI=1S/C33H32FN3O4/c1-19-11-12-30(35-15-19)32(38)36-29-10-6-9-26(21(29)3)25-8-5-7-24(20(25)2)22-13-28(34)27(31(14-22)41-4)18-37-16-23(17-37)33(39)40/h5-15,23H,16-18H2,1-4H3,(H,36,38)(H,39,40)
• InChIKey: CFIRINZMECSLEZ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyridine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyridine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid (CID 155288153) is 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyridine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyridine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyridine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C)cn4)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1.

What is the InChIKey of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyridine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?

The InChIKey is CFIRINZMECSLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O4/c1-19-11-12-30(35-15-19)32(38)36-29-10-6-9-26(21(29)3)25-8-5-7-24(20(25)2)22-13-28(34)27(31(14-22)41-4)18-37-16-23(17-37)33(39)40/h5-15,23H,16-18H2,1-4H3,(H,36,38)(H,39,40).

What are the key properties of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyridine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?

1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyridine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 553.63 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyridine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 155288153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).